4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide

C21H26ClN3O2 — CID 86909670

IUPAC4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide
SMILESCN(C)CC(NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H26ClN3O2/c1-25(2)15-19(16-7-4-3-5-8-16)24-20(26)9-6-14-23-21(27)17-10-12-18(22)13-11-17/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyVXVCHHWIOCSEHE-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.27
Rot. Bonds9

About 4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide

4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide (PubChem CID 86909670) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide
PubChem CID86909670
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide
SMILESCN(C)CC(NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H26ClN3O2/c1-25(2)15-19(16-7-4-3-5-8-16)24-20(26)9-6-14-23-21(27)17-10-12-18(22)13-11-17/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyVXVCHHWIOCSEHE-UHFFFAOYSA-N
XLogP3.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(1R)-2-(dimethylamino)-1-phenylethyl]benzamide
CID 8936052
4-bromo-N-[3-[[(1R)-2-(dimethylamino)-1-phenylethyl]amino]-3-oxopropyl]benzamide
CID 8937317
4-chloro-N-[4-(3,3-diphenylpropylamino)-4-oxobutyl]benzamide
CID 2545215
3-[(4-chlorophenyl)sulfonylamino]-N-[(1S)-2-(dimethylamino)-1-phenylethyl]propanamide
CID 8937587
N-[3-[1-(4-chlorophenyl)propylamino]-3-oxopropyl]benzamide
CID 24600791
N-[4-[1-(3-benzamidophenyl)ethylamino]-4-oxobutyl]-4-chlorobenzamide
CID 46464874
2-(4-chlorophenoxy)-N-[(1R)-2-(dimethylamino)-1-phenylethyl]acetamide
CID 8936319
5-amino-N-[2-(dimethylamino)-1-phenylethyl]hexanamide
CID 82851272
N-[4-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-4-oxobutyl]benzamide
CID 51187247
N-[2-(dimethylamino)-1-phenylethyl]-3-(phenylcarbamoylamino)propanamide
CID 24504307
3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-2-methylpropanoic acid
CID 119237285
4-chloro-N-[4-[[(2R)-1-methoxypropan-2-yl]amino]-4-oxobutyl]benzamide
CID 30481575

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide (CID 86909670) is 4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide is CN(C)CC(NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide?
The InChIKey is VXVCHHWIOCSEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-25(2)15-19(16-7-4-3-5-8-16)24-20(26)9-6-14-23-21(27)17-10-12-18(22)13-11-17/h3-5,7-8,10-13,19H,6,9,14-15H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide has a molecular weight of 387.91 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[[2-(dimethylamino)-1-phenylethyl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 86909670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).